PubChemLite - Schembl4808249 (C23H25F2N5O3)

Structural Information

Molecular Formula

SMILES

C1CC(=O)N(C1)CCCNCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C23H25F2N5O3/c24-17-5-4-15(19(25)9-17)13-30-14-16(11-26-6-2-8-29-7-1-3-22(29)31)18-10-20(23(32)28-33)27-12-21(18)30/h4-5,9-10,12,14,26,33H,1-3,6-8,11,13H2,(H,28,32)

InChIKey

NJAVKNXLBUNGBU-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]pyrrolo[2,3-c]pyridine-5-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	458.19982	205.1
[M+Na]+	480.18176	211.7
[M-H]-	456.18526	209.1
[M+NH4]+	475.22636	213.0
[M+K]+	496.15570	204.7
[M+H-H2O]+	440.18980	193.1
[M+HCOO]-	502.19074	222.0
[M+CH3COO]-	516.20639	235.9
[M+Na-2H]-	478.16721	202.2
[M]+	457.19199	204.8
[M]-	457.19309	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.19982

205.1

[M+Na]+

480.18176

211.7

[M-H]-

456.18526

209.1

[M+NH4]+

475.22636

213.0

[M+K]+

496.15570

204.7

[M+H-H2O]+

440.18980

193.1

[M+HCOO]-

502.19074

222.0

[M+CH3COO]-

516.20639

235.9

[M+Na-2H]-

478.16721

202.2

[M]+

457.19199

204.8

[M]-

457.19309

204.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl4808249

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe